PRD_001238
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C1 | C2 | sing | 1.53Å | 1.53Å | |
| C1 | C5 | sing | 1.51Å | 1.52Å | |
| C1 | H1 | sing | 1.09Å | 1.10Å | |
| C1 | H2 | sing | 1.09Å | 1.10Å | |
| C2 | C3 | sing | 1.53Å | 1.51Å | |
| C2 | C4 | sing | 1.53Å | 1.52Å | |
| C2 | H3 | sing | 1.09Å | 1.10Å | |
| C3 | H4 | sing | 1.09Å | 1.10Å | |
| C3 | H5 | sing | 1.09Å | 1.10Å | |
| C3 | H6 | sing | 1.09Å | 1.10Å | |
| C4 | H7 | sing | 1.09Å | 1.10Å | |
| C4 | H8 | sing | 1.09Å | 1.10Å | |
| C4 | H9 | sing | 1.09Å | 1.10Å | |
| C5 | O1 | doub | 1.21Å | 1.27Å | |
| N1 | C6 | sing | 1.47Å | 1.46Å | |
| N1 | H10 | sing | 0.97Å | 1.00Å | |
| C6 | C7 | sing | 1.51Å | 1.52Å | |
| C6 | C8 | sing | 1.53Å | 1.57Å | |
| C6 | H11 | sing | 1.09Å | 1.10Å | |
| C7 | O2 | doub | 1.21Å | 1.25Å | |
| C8 | C9 | sing | 1.53Å | 1.53Å | |
| C8 | C10 | sing | 1.53Å | 1.52Å | |
| C8 | H12 | sing | 1.09Å | 1.10Å | |
| C9 | H13 | sing | 1.09Å | 1.10Å | |
| C9 | H14 | sing | 1.09Å | 1.10Å | |
| C9 | H15 | sing | 1.09Å | 1.10Å | |
| C10 | H16 | sing | 1.09Å | 1.10Å | |
| C10 | H17 | sing | 1.09Å | 1.10Å | |
| C10 | H18 | sing | 1.09Å | 1.10Å | |
| N2 | C11 | sing | 1.46Å | 1.50Å | |
| N2 | H19 | sing | 0.97Å | 1.00Å | |
| C11 | C12 | sing | 1.51Å | 1.55Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C11 | H20 | sing | 1.09Å | 1.10Å | |
| C12 | O3 | doub | 1.21Å | 1.25Å | |
| C13 | C14 | sing | 1.53Å | 1.55Å | |
| C13 | C15 | sing | 1.53Å | 1.51Å | |
| C13 | H21 | sing | 1.09Å | 1.10Å | |
| C14 | H22 | sing | 1.09Å | 1.10Å | |
| C14 | H23 | sing | 1.09Å | 1.10Å | |
| C14 | H24 | sing | 1.09Å | 1.10Å | |
| C15 | H25 | sing | 1.09Å | 1.10Å | |
| C15 | H26 | sing | 1.09Å | 1.10Å | |
| C15 | H27 | sing | 1.09Å | 1.10Å | |
| C19 | C18 | sing | 1.53Å | 1.52Å | |
| C18 | C17 | sing | 1.53Å | 1.52Å | |
| C18 | C20 | sing | 1.53Å | 1.54Å | |
| C17 | C16 | sing | 1.53Å | 1.54Å | |
| O4 | C21 | sing | 1.43Å | 1.30Å | |
| C16 | N3 | sing | 1.47Å | 1.48Å | |
| C16 | C21 | sing | 1.53Å | 1.54Å | |
| C21 | C22 | sing | 1.53Å | 1.53Å | |
| C22 | C23 | sing | 1.51Å | 1.52Å | |
| C23 | O6 | sing | 1.34Å | 1.35Å | |
| C23 | O5 | doub | 1.21Å | 1.27Å | |
| O6 | C24 | sing | 1.45Å | 1.49Å | |
| C24 | C25 | sing | 1.53Å | 1.52Å | |
| N3 | H28 | sing | 0.97Å | 1.00Å | |
| C16 | H29 | sing | 1.09Å | 1.10Å | |
| C17 | H30 | sing | 1.09Å | 1.10Å | |
| C17 | H31 | sing | 1.09Å | 1.10Å | |
| C18 | H32 | sing | 1.09Å | 1.10Å | |
| C19 | H33 | sing | 1.09Å | 1.10Å | |
| C19 | H34 | sing | 1.09Å | 1.10Å | |
| C19 | H35 | sing | 1.09Å | 1.10Å | |
| C20 | H36 | sing | 1.09Å | 1.10Å | |
| C20 | H37 | sing | 1.09Å | 1.10Å | |
| C20 | H38 | sing | 1.09Å | 1.10Å | |
| C21 | H39 | sing | 1.09Å | 1.10Å | |
| O4 | H40 | sing | 0.97Å | 0.95Å | |
| C22 | H41 | sing | 1.09Å | 1.10Å | |
| C22 | H42 | sing | 1.09Å | 1.10Å | |
| C24 | H43 | sing | 1.09Å | 1.10Å | |
| C24 | H44 | sing | 1.09Å | 1.10Å | |
| C25 | H45 | sing | 1.09Å | 1.10Å | |
| C25 | H46 | sing | 1.09Å | 1.10Å | |
| C25 | H47 | sing | 1.09Å | 1.10Å | |
| N1 | C5 | sing | 1.35Å | 1.31Å | |
| N2 | C7 | sing | 1.35Å | 1.31Å | |
| N3 | C12 | sing | 1.35Å | 1.32Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C2 | C1 | C5 | 116.1° | 109.4° |
| C2 | C1 | H1 | 107.8° | 109.5° |
| C2 | C1 | H2 | 107.8° | 109.5° |
| C1 | C2 | C3 | 113.3° | 109.5° |
| C1 | C2 | C4 | 112.9° | 109.4° |
| C1 | C2 | H3 | 105.7° | 109.5° |
| C5 | C1 | H1 | 107.8° | 109.5° |
| C5 | C1 | H2 | 107.8° | 109.4° |
| C1 | C5 | O1 | 118.5° | 120.0° |
| C1 | C5 | N1 | 119.0° | 120.0° |
| H1 | C1 | H2 | 109.5° | 109.5° |
| C3 | C2 | C4 | 112.4° | 109.5° |
| C3 | C2 | H3 | 105.9° | 109.5° |
| C2 | C3 | H4 | 109.5° | 109.5° |
| C2 | C3 | H5 | 109.5° | 109.5° |
| C2 | C3 | H6 | 109.5° | 109.5° |
| C4 | C2 | H3 | 105.9° | 109.4° |
| C2 | C4 | H7 | 109.5° | 109.5° |
| C2 | C4 | H8 | 109.5° | 109.4° |
| C2 | C4 | H9 | 109.5° | 109.5° |
| H4 | C3 | H5 | 109.5° | 109.5° |
| H4 | C3 | H6 | 109.5° | 109.4° |
| H5 | C3 | H6 | 109.5° | 109.5° |
| H7 | C4 | H8 | 109.5° | 109.5° |
| H7 | C4 | H9 | 109.4° | 109.5° |
| H8 | C4 | H9 | 109.5° | 109.5° |
| O1 | C5 | N1 | 122.6° | 120.0° |
| C6 | N1 | H10 | 117.9° | 120.0° |
| N1 | C6 | C7 | 114.1° | 109.5° |
| N1 | C6 | C8 | 105.7° | 109.4° |
| N1 | C6 | H11 | 110.5° | 109.5° |
| C6 | N1 | C5 | 124.2° | 120.0° |
| H10 | N1 | C5 | 117.9° | 120.0° |
| C7 | C6 | C8 | 107.8° | 109.5° |
| C7 | C6 | H11 | 109.6° | 109.5° |
| C6 | C7 | O2 | 116.4° | 120.0° |
| C6 | C7 | N2 | 116.8° | 120.0° |
| C8 | C6 | H11 | 108.9° | 109.5° |
| C6 | C8 | C9 | 112.6° | 109.5° |
| C6 | C8 | C10 | 115.0° | 109.5° |
| C6 | C8 | H12 | 107.3° | 109.4° |
| O2 | C7 | N2 | 126.7° | 120.0° |
| C9 | C8 | C10 | 106.1° | 109.5° |
| C9 | C8 | H12 | 107.7° | 109.5° |
| C8 | C9 | H13 | 109.5° | 109.5° |
| C8 | C9 | H14 | 109.5° | 109.5° |
| C8 | C9 | H15 | 109.5° | 109.5° |
| C10 | C8 | H12 | 107.8° | 109.4° |
| C8 | C10 | H16 | 109.5° | 109.4° |
| C8 | C10 | H17 | 109.4° | 109.5° |
| C8 | C10 | H18 | 109.5° | 109.4° |
| H13 | C9 | H14 | 109.5° | 109.4° |
| H13 | C9 | H15 | 109.4° | 109.5° |
| H14 | C9 | H15 | 109.5° | 109.5° |
| H16 | C10 | H17 | 109.5° | 109.5° |
| H16 | C10 | H18 | 109.5° | 109.5° |
| H17 | C10 | H18 | 109.5° | 109.5° |
| C11 | N2 | H19 | 120.3° | 120.0° |
| N2 | C11 | C12 | 105.6° | 109.5° |
| N2 | C11 | C13 | 112.1° | 109.5° |
| N2 | C11 | H20 | 108.7° | 109.5° |
| C11 | N2 | C7 | 119.5° | 120.0° |
| H19 | N2 | C7 | 120.2° | 120.0° |
| C12 | C11 | C13 | 113.8° | 109.4° |
| C12 | C11 | H20 | 108.0° | 109.5° |
| C11 | C12 | O3 | 114.5° | 120.0° |
| C11 | C12 | N3 | 118.5° | 120.0° |
| C13 | C11 | H20 | 108.5° | 109.4° |
| C11 | C13 | C14 | 114.5° | 109.5° |
| C11 | C13 | C15 | 111.3° | 109.4° |
| C11 | C13 | H21 | 107.7° | 109.5° |
| O3 | C12 | N3 | 127.0° | 120.0° |
| C14 | C13 | C15 | 107.9° | 109.5° |
| C14 | C13 | H21 | 107.4° | 109.5° |
| C13 | C14 | H22 | 109.5° | 109.5° |
| C13 | C14 | H23 | 109.5° | 109.5° |
| C13 | C14 | H24 | 109.5° | 109.4° |
| C15 | C13 | H21 | 107.8° | 109.5° |
| C13 | C15 | H25 | 109.5° | 109.5° |
| C13 | C15 | H26 | 109.5° | 109.5° |
| C13 | C15 | H27 | 109.5° | 109.5° |
| H22 | C14 | H23 | 109.5° | 109.5° |
| H22 | C14 | H24 | 109.4° | 109.5° |
| H23 | C14 | H24 | 109.5° | 109.5° |
| H25 | C15 | H26 | 109.4° | 109.5° |
| H25 | C15 | H27 | 109.5° | 109.5° |
| H26 | C15 | H27 | 109.4° | 109.5° |
| C19 | C18 | C17 | 110.7° | 109.5° |
| C19 | C18 | C20 | 111.0° | 109.5° |
| C19 | C18 | H32 | 107.9° | 109.5° |
| C18 | C19 | H33 | 109.5° | 109.5° |
| C18 | C19 | H34 | 109.5° | 109.4° |
| C18 | C19 | H35 | 109.5° | 109.5° |
| C17 | C18 | C20 | 111.5° | 109.5° |
| C18 | C17 | C16 | 114.3° | 109.5° |
| C18 | C17 | H30 | 108.3° | 109.5° |
| C18 | C17 | H31 | 108.2° | 109.5° |
| C17 | C18 | H32 | 107.8° | 109.5° |
| C20 | C18 | H32 | 107.7° | 109.5° |
| C18 | C20 | H36 | 109.5° | 109.5° |
| C18 | C20 | H37 | 109.5° | 109.5° |
| C18 | C20 | H38 | 109.5° | 109.4° |
| C17 | C16 | N3 | 109.7° | 109.5° |
| C17 | C16 | C21 | 112.7° | 109.5° |
| C17 | C16 | H29 | 108.4° | 109.5° |
| C16 | C17 | H30 | 108.3° | 109.4° |
| C16 | C17 | H31 | 108.3° | 109.5° |
| O4 | C21 | C16 | 116.8° | 109.5° |
| O4 | C21 | C22 | 109.9° | 109.5° |
| O4 | C21 | H39 | 112.0° | 109.5° |
| C21 | O4 | H40 | 109.5° | 114.0° |
| N3 | C16 | C21 | 108.5° | 109.5° |
| C16 | N3 | H28 | 119.0° | 120.0° |
| N3 | C16 | H29 | 109.2° | 109.5° |
| C16 | N3 | C12 | 122.1° | 120.0° |
| C16 | C21 | C22 | 100.4° | 109.5° |
| C21 | C16 | H29 | 108.4° | 109.5° |
| C16 | C21 | H39 | 108.4° | 109.5° |
| C21 | C22 | C23 | 105.5° | 109.5° |
| C22 | C21 | H39 | 108.5° | 109.4° |
| C21 | C22 | H41 | 110.4° | 109.4° |
| C21 | C22 | H42 | 110.5° | 109.5° |
| C22 | C23 | O6 | 104.7° | 120.0° |
| C22 | C23 | O5 | 114.5° | 120.0° |
| C23 | C22 | H41 | 110.5° | 109.5° |
| C23 | C22 | H42 | 110.4° | 109.5° |
| O6 | C23 | O5 | 127.3° | 120.0° |
| C23 | O6 | C24 | 118.4° | 117.0° |
| O6 | C24 | C25 | 110.3° | 109.5° |
| O6 | C24 | H43 | 109.3° | 109.5° |
| O6 | C24 | H44 | 109.3° | 109.5° |
| C25 | C24 | H43 | 109.2° | 109.5° |
| C25 | C24 | H44 | 109.3° | 109.5° |
| C24 | C25 | H45 | 109.5° | 109.4° |
| C24 | C25 | H46 | 109.4° | 109.5° |
| C24 | C25 | H47 | 109.5° | 109.4° |
| H28 | N3 | C12 | 118.9° | 120.1° |
| H30 | C17 | H31 | 109.5° | 109.4° |
| H33 | C19 | H34 | 109.5° | 109.4° |
| H33 | C19 | H35 | 109.5° | 109.5° |
| H34 | C19 | H35 | 109.5° | 109.5° |
| H36 | C20 | H37 | 109.5° | 109.5° |
| H36 | C20 | H38 | 109.5° | 109.5° |
| H37 | C20 | H38 | 109.5° | 109.4° |
| H41 | C22 | H42 | 109.5° | 109.4° |
| H43 | C24 | H44 | 109.5° | 109.5° |
| H45 | C25 | H46 | 109.5° | 109.5° |
| H45 | C25 | H47 | 109.5° | 109.4° |
| H46 | C25 | H47 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C2 | C1 | C5 | H1 | 120.9° | 120.0° |
| C2 | C1 | C5 | H2 | 120.9° | 120.0° |
| C2 | C1 | H1 | H2 | 117.0° | 120.1° |
| C1 | C2 | C3 | C4 | 129.5° | 120.0° |
| C1 | C2 | C3 | H3 | 115.4° | 120.0° |
| C1 | C2 | C4 | H3 | 115.2° | 120.0° |
| C1 | C2 | C3 | H4 | 180.0° | 180.0° |
| C1 | C2 | C3 | H5 | 60.0° | 60.1° |
| C1 | C2 | C3 | H6 | 60.0° | 60.0° |
| C1 | C2 | C4 | H7 | 180.0° | 60.0° |
| C1 | C2 | C4 | H8 | 60.0° | 180.0° |
| C1 | C2 | C4 | H9 | 60.0° | 60.0° |
| C2 | C1 | C5 | O1 | 60.8° | 0.0° |
| C2 | C1 | C5 | N1 | 119.4° | 180.0° |
| C5 | C1 | H1 | H2 | 117.0° | 120.0° |
| C5 | C1 | C2 | C3 | 133.5° | 65.0° |
| C5 | C1 | C2 | C4 | 4.3° | 175.0° |
| C5 | C1 | C2 | H3 | 111.0° | 55.1° |
| C1 | C5 | O1 | N1 | 179.8° | 180.0° |
| C1 | C5 | N1 | C6 | 174.3° | 180.0° |
| C1 | C5 | N1 | H10 | 5.7° | 0.1° |
| H1 | C1 | C2 | C3 | 12.5° | 175.0° |
| H1 | C1 | C2 | C4 | 116.7° | 55.0° |
| H1 | C1 | C2 | H3 | 128.0° | 64.9° |
| H1 | C1 | C5 | O1 | 60.2° | 120.0° |
| H1 | C1 | C5 | N1 | 119.6° | 60.0° |
| H2 | C1 | C2 | C3 | 105.6° | 54.9° |
| H2 | C1 | C2 | C4 | 125.2° | 65.0° |
| H2 | C1 | C2 | H3 | 9.9° | 175.0° |
| H2 | C1 | C5 | O1 | 178.3° | 120.0° |
| H2 | C1 | C5 | N1 | 1.5° | 60.0° |
| C3 | C2 | C4 | H3 | 115.1° | 120.0° |
| C2 | C3 | H4 | H5 | 120.0° | 120.0° |
| C2 | C3 | H4 | H6 | 120.0° | 120.0° |
| C2 | C3 | H5 | H6 | 120.0° | 120.0° |
| C3 | C2 | C4 | H7 | 50.3° | 180.0° |
| C3 | C2 | C4 | H8 | 69.7° | 60.0° |
| C3 | C2 | C4 | H9 | 170.3° | 60.0° |
| C4 | C2 | C3 | H4 | 50.5° | 60.0° |
| C4 | C2 | C3 | H5 | 170.5° | 180.0° |
| C4 | C2 | C3 | H6 | 69.5° | 59.9° |
| C2 | C4 | H7 | H8 | 120.0° | 120.0° |
| C2 | C4 | H7 | H9 | 120.0° | 120.0° |
| C2 | C4 | H8 | H9 | 120.0° | 120.0° |
| H3 | C2 | C3 | H4 | 64.7° | 60.0° |
| H3 | C2 | C3 | H5 | 55.4° | 60.0° |
| H3 | C2 | C3 | H6 | 175.4° | 179.9° |
| H3 | C2 | C4 | H7 | 64.8° | 60.0° |
| H3 | C2 | C4 | H8 | 175.2° | 60.1° |
| H3 | C2 | C4 | H9 | 55.2° | 180.0° |
| H4 | C3 | H5 | H6 | 120.0° | 120.0° |
| H7 | C4 | H8 | H9 | 120.0° | 120.0° |
| O1 | C5 | N1 | C6 | 5.5° | 0.0° |
| O1 | C5 | N1 | H10 | 174.5° | 180.0° |
| C6 | N1 | H10 | C5 | 180.0° | 180.0° |
| N1 | C6 | C7 | C8 | 117.1° | 120.0° |
| N1 | C6 | C7 | H11 | 124.5° | 120.0° |
| N1 | C6 | C8 | H11 | 118.7° | 120.0° |
| N1 | C6 | C7 | O2 | 19.9° | 19.2° |
| N1 | C6 | C8 | C9 | 69.0° | 64.4° |
| N1 | C6 | C8 | C10 | 52.7° | 55.7° |
| N1 | C6 | C8 | H12 | 172.6° | 175.6° |
| N1 | C6 | C7 | N2 | 162.7° | 160.8° |
| H10 | N1 | C6 | C7 | 64.2° | 25.0° |
| H10 | N1 | C6 | C8 | 54.2° | 95.0° |
| H10 | N1 | C6 | H11 | 171.9° | 145.1° |
| C7 | C6 | C8 | H11 | 118.8° | 120.0° |
| C6 | C7 | O2 | N2 | 177.1° | 179.9° |
| C7 | C6 | C8 | C9 | 168.5° | 175.6° |
| C7 | C6 | C8 | C10 | 69.7° | 64.4° |
| C7 | C6 | C8 | H12 | 50.1° | 55.6° |
| C6 | C7 | N2 | C11 | 174.7° | 175.2° |
| C6 | C7 | N2 | H19 | 5.3° | 4.7° |
| C7 | C6 | N1 | C5 | 115.8° | 155.0° |
| C8 | C6 | C7 | O2 | 97.2° | 100.8° |
| C6 | C8 | C9 | C10 | 126.7° | 120.1° |
| C6 | C8 | C9 | H12 | 118.1° | 120.0° |
| C6 | C8 | C10 | H12 | 119.6° | 119.9° |
| C6 | C8 | C9 | H13 | 180.0° | 66.1° |
| C6 | C8 | C9 | H14 | 60.0° | 174.0° |
| C6 | C8 | C9 | H15 | 60.0° | 53.9° |
| C6 | C8 | C10 | H16 | 180.0° | 59.9° |
| C6 | C8 | C10 | H17 | 60.0° | 180.0° |
| C6 | C8 | C10 | H18 | 60.0° | 60.0° |
| C8 | C6 | N1 | C5 | 125.8° | 85.0° |
| C8 | C6 | C7 | N2 | 80.2° | 79.2° |
| H11 | C6 | C7 | O2 | 144.4° | 139.2° |
| H11 | C6 | C8 | C9 | 49.7° | 55.5° |
| H11 | C6 | C8 | C10 | 171.5° | 175.6° |
| H11 | C6 | C8 | H12 | 68.7° | 64.4° |
| H11 | C6 | N1 | C5 | 8.1° | 35.0° |
| H11 | C6 | C7 | N2 | 38.3° | 40.8° |
| O2 | C7 | N2 | C11 | 2.3° | 4.8° |
| O2 | C7 | N2 | H19 | 177.7° | 175.2° |
| C9 | C8 | C10 | H12 | 115.2° | 120.0° |
| C8 | C9 | H13 | H14 | 120.0° | 120.0° |
| C8 | C9 | H13 | H15 | 120.0° | 120.0° |
| C8 | C9 | H14 | H15 | 120.0° | 120.0° |
| C9 | C8 | C10 | H16 | 54.8° | 180.0° |
| C9 | C8 | C10 | H17 | 65.3° | 60.0° |
| C9 | C8 | C10 | H18 | 174.8° | 60.0° |
| C10 | C8 | C9 | H13 | 53.3° | 54.0° |
| C10 | C8 | C9 | H14 | 173.3° | 66.0° |
| C10 | C8 | C9 | H15 | 66.7° | 174.0° |
| C8 | C10 | H16 | H17 | 120.0° | 120.0° |
| C8 | C10 | H16 | H18 | 120.0° | 119.9° |
| C8 | C10 | H17 | H18 | 120.0° | 120.0° |
| H12 | C8 | C9 | H13 | 61.9° | 174.0° |
| H12 | C8 | C9 | H14 | 58.1° | 54.0° |
| H12 | C8 | C9 | H15 | 178.1° | 66.0° |
| H12 | C8 | C10 | H16 | 60.4° | 60.0° |
| H12 | C8 | C10 | H17 | 179.6° | 60.0° |
| H12 | C8 | C10 | H18 | 59.6° | 180.0° |
| H13 | C9 | H14 | H15 | 119.9° | 120.0° |
| H16 | C10 | H17 | H18 | 120.0° | 120.1° |
| C11 | N2 | H19 | C7 | 180.0° | 179.9° |
| N2 | C11 | C12 | C13 | 123.4° | 120.1° |
| N2 | C11 | C12 | H20 | 116.1° | 120.0° |
| N2 | C11 | C13 | H20 | 120.0° | 120.0° |
| N2 | C11 | C12 | O3 | 83.1° | 18.6° |
| N2 | C11 | C13 | C14 | 172.7° | 61.7° |
| N2 | C11 | C13 | C15 | 50.1° | 58.3° |
| N2 | C11 | C13 | H21 | 67.9° | 178.3° |
| N2 | C11 | C12 | N3 | 96.7° | 161.3° |
| H19 | N2 | C11 | C12 | 49.6° | 25.0° |
| H19 | N2 | C11 | C13 | 74.8° | 95.0° |
| H19 | N2 | C11 | H20 | 165.3° | 145.0° |
| C12 | C11 | C13 | H20 | 120.3° | 119.9° |
| C11 | C12 | O3 | N3 | 179.7° | 179.9° |
| C12 | C11 | C13 | C14 | 67.5° | 178.3° |
| C12 | C11 | C13 | C15 | 169.8° | 61.8° |
| C12 | C11 | C13 | H21 | 51.9° | 58.2° |
| C11 | C12 | N3 | C16 | 178.9° | 175.9° |
| C11 | C12 | N3 | H28 | 1.1° | 4.2° |
| C12 | C11 | N2 | C7 | 130.4° | 155.1° |
| C13 | C11 | C12 | O3 | 40.3° | 101.5° |
| C11 | C13 | C14 | C15 | 124.5° | 119.9° |
| C11 | C13 | C14 | H21 | 119.5° | 120.1° |
| C11 | C13 | C15 | H21 | 117.9° | 120.0° |
| C11 | C13 | C14 | H22 | 180.0° | 60.0° |
| C11 | C13 | C14 | H23 | 60.0° | 179.9° |
| C11 | C13 | C14 | H24 | 60.0° | 60.0° |
| C11 | C13 | C15 | H25 | 180.0° | 55.3° |
| C11 | C13 | C15 | H26 | 60.0° | 64.8° |
| C11 | C13 | C15 | H27 | 60.0° | 175.3° |
| C13 | C11 | N2 | C7 | 105.2° | 84.9° |
| C13 | C11 | C12 | N3 | 139.9° | 78.6° |
| H20 | C11 | C12 | O3 | 160.8° | 138.6° |
| H20 | C11 | C13 | C14 | 52.8° | 58.4° |
| H20 | C11 | C13 | C15 | 69.9° | 178.3° |
| H20 | C11 | C13 | H21 | 172.1° | 61.7° |
| H20 | C11 | N2 | C7 | 14.7° | 35.0° |
| H20 | C11 | C12 | N3 | 19.5° | 41.3° |
| O3 | C12 | N3 | C16 | 0.8° | 4.0° |
| O3 | C12 | N3 | H28 | 179.2° | 175.9° |
| C14 | C13 | C15 | H21 | 115.7° | 120.0° |
| C13 | C14 | H22 | H23 | 120.0° | 120.0° |
| C13 | C14 | H22 | H24 | 120.0° | 120.0° |
| C13 | C14 | H23 | H24 | 120.0° | 120.0° |
| C14 | C13 | C15 | H25 | 53.6° | 64.7° |
| C14 | C13 | C15 | H26 | 66.4° | 175.3° |
| C14 | C13 | C15 | H27 | 173.6° | 55.3° |
| C15 | C13 | C14 | H22 | 55.5° | 60.0° |
| C15 | C13 | C14 | H23 | 175.6° | 60.0° |
| C15 | C13 | C14 | H24 | 64.5° | 180.0° |
| C13 | C15 | H25 | H26 | 120.0° | 120.0° |
| C13 | C15 | H25 | H27 | 120.0° | 120.0° |
| C13 | C15 | H26 | H27 | 120.0° | 120.0° |
| H21 | C13 | C14 | H22 | 60.5° | 180.0° |
| H21 | C13 | C14 | H23 | 59.6° | 60.0° |
| H21 | C13 | C14 | H24 | 179.6° | 60.1° |
| H21 | C13 | C15 | H25 | 62.1° | 175.3° |
| H21 | C13 | C15 | H26 | 177.9° | 55.3° |
| H21 | C13 | C15 | H27 | 58.0° | 64.7° |
| H22 | C14 | H23 | H24 | 120.0° | 120.0° |
| H25 | C15 | H26 | H27 | 120.0° | 120.0° |
| C19 | C18 | C17 | C20 | 124.2° | 120.0° |
| C19 | C18 | C17 | H32 | 117.8° | 120.0° |
| C19 | C18 | C20 | H32 | 117.9° | 120.0° |
| C19 | C18 | C17 | C16 | 171.5° | 175.0° |
| C19 | C18 | C17 | H30 | 67.8° | 55.0° |
| C19 | C18 | C17 | H31 | 50.7° | 64.9° |
| C18 | C19 | H33 | H34 | 120.0° | 119.9° |
| C18 | C19 | H33 | H35 | 120.0° | 120.1° |
| C18 | C19 | H34 | H35 | 120.0° | 120.0° |
| C19 | C18 | C20 | H36 | 180.0° | 180.0° |
| C19 | C18 | C20 | H37 | 60.0° | 60.0° |
| C19 | C18 | C20 | H38 | 60.0° | 60.0° |
| C17 | C18 | C20 | H32 | 118.1° | 120.0° |
| C18 | C17 | C16 | H30 | 120.7° | 120.0° |
| C18 | C17 | C16 | H31 | 120.7° | 120.1° |
| C18 | C17 | C16 | N3 | 55.0° | 65.0° |
| C18 | C17 | C16 | C21 | 175.9° | 175.0° |
| C18 | C17 | C16 | H29 | 64.2° | 55.0° |
| C18 | C17 | H30 | H31 | 117.8° | 120.0° |
| C17 | C18 | C19 | H33 | 180.0° | 60.0° |
| C17 | C18 | C19 | H34 | 60.0° | 180.0° |
| C17 | C18 | C19 | H35 | 60.0° | 60.1° |
| C17 | C18 | C20 | H36 | 56.0° | 60.0° |
| C17 | C18 | C20 | H37 | 176.0° | 180.0° |
| C17 | C18 | C20 | H38 | 64.0° | 60.0° |
| C20 | C18 | C17 | C16 | 64.4° | 65.0° |
| C20 | C18 | C17 | H30 | 56.3° | 175.0° |
| C20 | C18 | C17 | H31 | 174.9° | 55.1° |
| C20 | C18 | C19 | H33 | 55.6° | 60.0° |
| C20 | C18 | C19 | H34 | 175.5° | 60.0° |
| C20 | C18 | C19 | H35 | 64.5° | 179.9° |
| C18 | C20 | H36 | H37 | 120.0° | 120.0° |
| C18 | C20 | H36 | H38 | 120.0° | 120.0° |
| C18 | C20 | H37 | H38 | 120.0° | 120.0° |
| C17 | C16 | C21 | O4 | 55.2° | 60.0° |
| C17 | C16 | N3 | C21 | 123.5° | 120.0° |
| C17 | C16 | N3 | H29 | 118.6° | 120.0° |
| C17 | C16 | C21 | H29 | 119.9° | 120.0° |
| C17 | C16 | C21 | C22 | 173.9° | 180.0° |
| C17 | C16 | N3 | H28 | 59.0° | 95.0° |
| C16 | C17 | H30 | H31 | 117.8° | 120.0° |
| C16 | C17 | C18 | H32 | 53.7° | 55.0° |
| C17 | C16 | C21 | H39 | 72.4° | 60.0° |
| C17 | C16 | N3 | C12 | 121.0° | 85.0° |
| O4 | C21 | C16 | N3 | 66.5° | 60.0° |
| O4 | C21 | C16 | C22 | 118.7° | 120.0° |
| O4 | C21 | C16 | H39 | 127.6° | 120.0° |
| O4 | C21 | C22 | H39 | 122.8° | 120.0° |
| O4 | C21 | C22 | C23 | 118.0° | 65.0° |
| O4 | C21 | C16 | H29 | 175.1° | 180.0° |
| O4 | C21 | C22 | H41 | 1.4° | 55.0° |
| O4 | C21 | C22 | H42 | 122.7° | 175.0° |
| N3 | C16 | C21 | H29 | 118.4° | 120.0° |
| N3 | C16 | C21 | C22 | 52.3° | 60.0° |
| C16 | N3 | H28 | C12 | 180.0° | 180.0° |
| N3 | C16 | C17 | H30 | 175.7° | 55.0° |
| N3 | C16 | C17 | H31 | 65.8° | 175.0° |
| N3 | C16 | C21 | H39 | 166.0° | 180.0° |
| C16 | C21 | C22 | H39 | 113.6° | 120.0° |
| C16 | C21 | C22 | C23 | 118.4° | 175.0° |
| C21 | C16 | N3 | H28 | 64.5° | 25.0° |
| C21 | C16 | C17 | H30 | 63.4° | 65.0° |
| C21 | C16 | C17 | H31 | 55.2° | 54.9° |
| C16 | C21 | O4 | H40 | 180.0° | 60.0° |
| C16 | C21 | C22 | H41 | 122.2° | 65.0° |
| C16 | C21 | C22 | H42 | 1.0° | 55.0° |
| C21 | C16 | N3 | C12 | 115.5° | 155.0° |
| C21 | C22 | C23 | H41 | 119.4° | 120.0° |
| C21 | C22 | C23 | H42 | 119.4° | 120.1° |
| C21 | C22 | C23 | O6 | 109.9° | 180.0° |
| C21 | C22 | C23 | O5 | 106.1° | 0.0° |
| C22 | C21 | C16 | H29 | 66.2° | 60.0° |
| C22 | C21 | O4 | H40 | 66.5° | 60.0° |
| C21 | C22 | H41 | H42 | 121.9° | 120.0° |
| C22 | C23 | O6 | O5 | 137.7° | 180.0° |
| C22 | C23 | O6 | C24 | 82.7° | 180.0° |
| C23 | C22 | C21 | H39 | 4.8° | 55.0° |
| C23 | C22 | H41 | H42 | 121.8° | 120.0° |
| C23 | O6 | C24 | C25 | 122.1° | 180.0° |
| O6 | C23 | C22 | H41 | 9.5° | 60.0° |
| O6 | C23 | C22 | H42 | 130.7° | 59.9° |
| C23 | O6 | C24 | H43 | 117.8° | 60.0° |
| C23 | O6 | C24 | H44 | 2.0° | 60.0° |
| O5 | C23 | O6 | C24 | 54.9° | 0.0° |
| O5 | C23 | C22 | H41 | 134.5° | 120.0° |
| O5 | C23 | C22 | H42 | 13.3° | 120.0° |
| O6 | C24 | C25 | H43 | 120.1° | 120.0° |
| O6 | C24 | C25 | H44 | 120.1° | 120.0° |
| O6 | C24 | H43 | H44 | 119.6° | 120.0° |
| O6 | C24 | C25 | H45 | 180.0° | 60.0° |
| O6 | C24 | C25 | H46 | 60.0° | 60.0° |
| O6 | C24 | C25 | H47 | 60.0° | 180.0° |
| C25 | C24 | H43 | H44 | 119.6° | 120.0° |
| C24 | C25 | H45 | H46 | 120.0° | 120.0° |
| C24 | C25 | H45 | H47 | 120.0° | 119.9° |
| C24 | C25 | H46 | H47 | 120.0° | 120.0° |
| H28 | N3 | C16 | H29 | 177.6° | 145.0° |
| H29 | C16 | C17 | H30 | 56.5° | 175.0° |
| H29 | C16 | C17 | H31 | 175.1° | 65.0° |
| H29 | C16 | C21 | H39 | 47.5° | 60.0° |
| H29 | C16 | N3 | C12 | 2.4° | 35.0° |
| H30 | C17 | C18 | H32 | 174.4° | 65.0° |
| H31 | C17 | C18 | H32 | 67.1° | 175.1° |
| H32 | C18 | C19 | H33 | 62.2° | 179.9° |
| H32 | C18 | C19 | H34 | 57.8° | 60.0° |
| H32 | C18 | C19 | H35 | 177.8° | 60.0° |
| H32 | C18 | C20 | H36 | 62.1° | 60.0° |
| H32 | C18 | C20 | H37 | 57.9° | 60.0° |
| H32 | C18 | C20 | H38 | 177.9° | 180.0° |
| H33 | C19 | H34 | H35 | 120.0° | 120.1° |
| H36 | C20 | H37 | H38 | 120.0° | 120.0° |
| H39 | C21 | O4 | H40 | 54.2° | 179.9° |
| H39 | C21 | C22 | H41 | 124.2° | 175.0° |
| H39 | C21 | C22 | H42 | 114.6° | 65.1° |
| H43 | C24 | C25 | H45 | 59.9° | 180.0° |
| H43 | C24 | C25 | H46 | 179.9° | 60.0° |
| H43 | C24 | C25 | H47 | 60.1° | 60.0° |
| H44 | C24 | C25 | H45 | 59.9° | 60.0° |
| H44 | C24 | C25 | H46 | 60.1° | 180.0° |
| H44 | C24 | C25 | H47 | 179.8° | 60.0° |
| H45 | C25 | H46 | H47 | 120.0° | 120.0° |
